(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid

C21H30N6O3 — CID 175780547

About (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175780547) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175780547
• Molecular Formula: C21H30N6O3
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.24
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1cc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2c(n1)CNCC2
• InChI: InChI=1S/C21H30N6O3/c1-25-8-2-3-16(25)14-30-20-11-19(17-5-7-23-12-18(17)24-20)26-9-10-27(21(28)29)15(13-26)4-6-22/h11,15-16,23H,2-5,7-10,12-14H2,1H3,(H,28,29)/t15-,16-/m0/s1
• InChIKey: NCLUFGMWAZMOBV-HOTGVXAUSA-N
• XLogP: 1.28
• TPSA: 104.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid (CID 175780547) is (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1cc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2c(n1)CNCC2.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is NCLUFGMWAZMOBV-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-25-8-2-3-16(25)14-30-20-11-19(17-5-7-23-12-18(17)24-20)26-9-10-27(21(28)29)15(13-26)4-6-22/h11,15-16,23H,2-5,7-10,12-14H2,1H3,(H,28,29)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175780547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).